Molecule card · MolClass #20555

2087

2087: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 20555
InChIKey: NJGPDQLGDYYKHI-UHFFFAOYSA-N
Canonical SMILES: CCN(C(=O)C2=CCCC2(C(=O)NCc1ccc(cc1)C(=N)N))c3ccccc3(C)
Standard InChI: InChI=1S/C24H28N4O2/c1-3-28(21-10-5-4-7-16(21)2)24(30)20-9-6-8-19(20)23(29)27-15-17-11-13-18(14-12-17)22(25)26/h4-5,7,9-14,19H,3,6,8,15H2,1-2H3,(H3,25,26)(H,27,29)
Stored Murcko scaffold: [N]([CH]C1=CCCC1[CH]NCc2ccccc2)c3ccccc3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

61#18580
63#18582
65#18584
66#18585
67#18586
77#18596
3203#21618
3207#21622
3803#22176
3953#22319
4440#22785
4777#23105
4949#23269

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 404.506 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.144; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 2087